ethyl 4-[2-hydroxy(2H6)propan-2-yl]-2-propyl-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carboxylate

• ChemBase编号: 179341
• 分子式: C45H44N6O3
• 平均质量: 716.86926
• 单一同位素质量: 716.3474893
• SMILES: c1(c(cccc1)c1ccc(cc1)Cn1c(c(nc1CCC)C(O)(C)C)C(=O)OCC)c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1nnnn1C(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OCC)C(O)(C)C
• InChI: InChI=1S/C45H44N6O3/c1-5-18-39-46-41(44(3,4)53)40(43(52)54-6-2)50(39)31-32-27-29-33(30-28-32)37-25-16-17-26-38(37)42-47-48-49-51(42)45(34-19-10-7-11-20-34,35-21-12-8-13-22-35)36-23-14-9-15-24-36/h7-17,19-30,53H,5-6,18,31H2,1-4H3
• InChIKey: TZQDBKJBKJIHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[2-hydroxy(^2H₆)propan-2-yl]-2-propyl-1-[(4-{2-[1-(triphenylmethyl)-1H-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]-1H-imidazole-5-carboxylate
• IUPAC传统名: ethyl 5-[2-hydroxy(^2H₆)propan-2-yl]-2-propyl-3-[(4-{2-[1-(triphenylmethyl)-1,2,3,4-tetrazol-5-yl]phenyl}phenyl)methyl]imidazole-4-carboxylate
• 别名: 4-(1-Hydroxy-1-methylethyl-d6)-2-propyl-1-[[2'-[1-(triphenylmethyl)-1H-tetrazol-5-yl][1,1'-biphenyl]-4-yl]methyl]-1H-imidazole-5-carboxylic Acid Ethyl Ester; N-Trityl Olmesartan-d6 Ethyl Ester

登记号

• PubChem SID: 164235251
• PubChem CID: 45040660

理论计算性质

• Acid pKa: 13.716426
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 9.86422
• LogD (pH = 7.4): 9.875305
• Log P: 9.875449
• 摩尔折射率: 237.1076 cm^3
• 极化性: 83.226746 Å^3
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform
• 外观: White Powder

详细说明

Toronto Research Chemicals - T889427

Labelled N-Trityl Olmesartan ethyl ester. N-Trityl Olmesartan ethyl ester is a Olmesartan medoxomil intermediate.

参考文献

• Sakamoto, F., et al.: Chem. Pharm. Bull., 32, 2241 (1984)
• Yanagisawa, H., et al.: J. Med. Chem., 39, 323 (1984)
• Birkenhager, W., et al.: J. Hypertens, 17, 873 (1984)